6-methyl-4-[2-(1-methylimidazol-2-yl)ethylsulfanyl]-2-oxo-1H-pyrimidine-5-carboxylic acid

C12H14N4O3S — CID 114527073

IUPAC6-methyl-4-[2-(1-methylimidazol-2-yl)ethylsulfanyl]-2-oxo-1H-pyrimidine-5-carboxylic acid
SMILESCc1[nH]c(=O)nc(SCCc2nccn2C)c1C(=O)O
InChIInChI=1S/C12H14N4O3S/c1-7-9(11(17)18)10(15-12(19)14-7)20-6-3-8-13-4-5-16(8)2/h4-5H,3,6H2,1-2H3,(H,17,18)(H,14,15,19)
InChIKeyNEEUNEAFLKOTJV-UHFFFAOYSA-N
MW294.34 g/mol
LogP0.84
Rot. Bonds5

About 6-methyl-4-[2-(1-methylimidazol-2-yl)ethylsulfanyl]-2-oxo-1H-pyrimidine-5-carboxylic acid

6-methyl-4-[2-(1-methylimidazol-2-yl)ethylsulfanyl]-2-oxo-1H-pyrimidine-5-carboxylic acid (PubChem CID 114527073) has the molecular formula C12H14N4O3S and a molecular weight of 294.34 g/mol. Its IUPAC name is 6-methyl-4-[2-(1-methylimidazol-2-yl)ethylsulfanyl]-2-oxo-1H-pyrimidine-5-carboxylic acid.

Molecular Properties

Compound Name6-methyl-4-[2-(1-methylimidazol-2-yl)ethylsulfanyl]-2-oxo-1H-pyrimidine-5-carboxylic acid
PubChem CID114527073
Molecular FormulaC12H14N4O3S
Molecular Weight294.34 g/mol
Exact Mass294.08
IUPAC Name6-methyl-4-[2-(1-methylimidazol-2-yl)ethylsulfanyl]-2-oxo-1H-pyrimidine-5-carboxylic acid
SMILESCc1[nH]c(=O)nc(SCCc2nccn2C)c1C(=O)O
InChIInChI=1S/C12H14N4O3S/c1-7-9(11(17)18)10(15-12(19)14-7)20-6-3-8-13-4-5-16(8)2/h4-5H,3,6H2,1-2H3,(H,17,18)(H,14,15,19)
InChIKeyNEEUNEAFLKOTJV-UHFFFAOYSA-N
XLogP0.84
TPSA100.87 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500294.34
LogP ≤ 50.84
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze 6-methyl-4-[2-(1-methylimidazol-2-yl)ethylsulfanyl]-2-oxo-1H-pyrimidine-5-carboxylic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

4-(2-fluoroethylsulfanyl)-6-methyl-2-oxo-1H-pyrimidine-5-carboxylic acid
CID 80698478
6-methyl-2-oxo-4-(2-thiophen-2-ylethylsulfanyl)-1H-pyrimidine-5-carboxylic acid
CID 63775090
4-[3-(dimethylamino)propylsulfanyl]-6-methyl-2-oxo-1H-pyrimidine-5-carboxylic acid
CID 114524649
4-[3-(carbamoylamino)-3-oxopropyl]sulfanyl-6-methyl-2-oxo-1H-pyrimidine-5-carboxylic acid
CID 43352647
4-(4-methoxybutylsulfanyl)-6-methyl-2-oxo-1H-pyrimidine-5-carboxylic acid
CID 113436779
4-[2-(1-methylimidazol-2-yl)ethylsulfanyl]pyridine-2-carboxylic acid
CID 114527091
6-methyl-2-oxo-4-[2-oxo-2-(2-oxoimidazolidin-1-yl)ethyl]sulfanyl-1H-pyrimidine-5-carboxylic acid
CID 43352676
4-[(2-chloro-1,3-thiazol-5-yl)methylsulfanyl]-6-methyl-2-oxo-1H-pyrimidine-5-carboxylic acid
CID 79764576
2-[2-(1-methylimidazol-2-yl)ethylsulfanyl]butanoic acid
CID 105353121
6-methyl-4-[(5-methyl-1,3,4-oxadiazol-2-yl)methylsulfanyl]-2-oxo-1H-pyrimidine-5-carboxylic acid
CID 43350633
4-[(2,4-dichlorophenyl)methylsulfanyl]-6-methyl-2-oxo-1H-pyrimidine-5-carboxylic acid
CID 43169288
3,5-dimethyl-1-[(1-methylimidazol-2-yl)methyl]pyrazole-4-carboxylic acid
CID 43565398

Frequently Asked Questions

What is the IUPAC name of 6-methyl-4-[2-(1-methylimidazol-2-yl)ethylsulfanyl]-2-oxo-1H-pyrimidine-5-carboxylic acid?
The IUPAC name of 6-methyl-4-[2-(1-methylimidazol-2-yl)ethylsulfanyl]-2-oxo-1H-pyrimidine-5-carboxylic acid (CID 114527073) is 6-methyl-4-[2-(1-methylimidazol-2-yl)ethylsulfanyl]-2-oxo-1H-pyrimidine-5-carboxylic acid.
What is the SMILES notation for 6-methyl-4-[2-(1-methylimidazol-2-yl)ethylsulfanyl]-2-oxo-1H-pyrimidine-5-carboxylic acid?
The canonical SMILES for 6-methyl-4-[2-(1-methylimidazol-2-yl)ethylsulfanyl]-2-oxo-1H-pyrimidine-5-carboxylic acid is Cc1[nH]c(=O)nc(SCCc2nccn2C)c1C(=O)O.
What is the InChIKey of 6-methyl-4-[2-(1-methylimidazol-2-yl)ethylsulfanyl]-2-oxo-1H-pyrimidine-5-carboxylic acid?
The InChIKey is NEEUNEAFLKOTJV-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14N4O3S/c1-7-9(11(17)18)10(15-12(19)14-7)20-6-3-8-13-4-5-16(8)2/h4-5H,3,6H2,1-2H3,(H,17,18)(H,14,15,19).
What are the key properties of 6-methyl-4-[2-(1-methylimidazol-2-yl)ethylsulfanyl]-2-oxo-1H-pyrimidine-5-carboxylic acid?
6-methyl-4-[2-(1-methylimidazol-2-yl)ethylsulfanyl]-2-oxo-1H-pyrimidine-5-carboxylic acid has a molecular weight of 294.34 g/mol, XLogP of 0.84, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6-methyl-4-[2-(1-methylimidazol-2-yl)ethylsulfanyl]-2-oxo-1H-pyrimidine-5-carboxylic acid is sourced from PubChem (CID 114527073), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).